sodium 1,4-dioxo-1,4-bis(pentyloxy)butane-2-sulfonate

• ChemBase ID: 111255
• Molecular Formular: C14H25NaO7S
• Molecular Mass: 360.39887
• Monoisotopic Mass: 360.12186842
• SMILES: [Na+].CCCCCOC(=O)CC(C(=O)OCCCCC)S(=O)(=O)[O-]
• Canonical SMILES: CCCCCOC(=O)CC(S(=O)(=O)[O-])C(=O)OCCCCC.[Na+]
• InChI: InChI=1S/C14H26O7S.Na/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2;/h12H,3-11H2,1-2H3,(H,17,18,19);/q;+1/p-1
• InChIKey: UMEWSJNRBXKWKZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,4-dioxo-1,4-bis(pentyloxy)butane-2-sulfonate
• IUPAC Traditional name: potassium 1,4-dioxo-1,4-bis(pentyloxy)butane-2-sulfonate
• Synonyms: SODIUM DIAMYL SULFOSUCCINATE PRACTICAL GRADE

Database IDs

• CAS Number: 922-80-5
• PubChem SID: 162096591
• PubChem CID: 23669004

CALCULATED PROPERTIES

• Acid pKa: -0.8787378
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.35349742
• LogD (pH = 7.4): 0.35345495
• Log P: 2.7298532
• Molar Refractivity: 78.8825 cm^3
• Polarizability: 32.702477 Å^3
• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05218382

MP Biomedicals Rare Chemical collection